4-O-[(3R,5S)-5-ethoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate

C16H23NO7 — CID 122482376

IUPAC4-O-[(3R,5S)-5-ethoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCCOC(=O)[C@@H]1C[C@@H](OC(=O)/C=C/C(=O)OC)CN1C(=O)C(C)C
InChIInChI=1S/C16H23NO7/c1-5-23-16(21)12-8-11(9-17(12)15(20)10(2)3)24-14(19)7-6-13(18)22-4/h6-7,10-12H,5,8-9H2,1-4H3/b7-6+/t11-,12+/m1/s1
InChIKeyFBBZCTWGQHBJEQ-JIVBQCDMSA-N
MW341.36 g/mol
LogP0.45
Rot. Bonds6

About 4-O-[(3R,5S)-5-ethoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate

4-O-[(3R,5S)-5-ethoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122482376) has the molecular formula C16H23NO7 and a molecular weight of 341.36 g/mol. Its IUPAC name is 4-O-[(3R,5S)-5-ethoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(3R,5S)-5-ethoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122482376
Molecular FormulaC16H23NO7
Molecular Weight341.36 g/mol
Exact Mass341.15
IUPAC Name4-O-[(3R,5S)-5-ethoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCCOC(=O)[C@@H]1C[C@@H](OC(=O)/C=C/C(=O)OC)CN1C(=O)C(C)C
InChIInChI=1S/C16H23NO7/c1-5-23-16(21)12-8-11(9-17(12)15(20)10(2)3)24-14(19)7-6-13(18)22-4/h6-7,10-12H,5,8-9H2,1-4H3/b7-6+/t11-,12+/m1/s1
InChIKeyFBBZCTWGQHBJEQ-JIVBQCDMSA-N
XLogP0.45
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482194
4-O-[(3R,5S)-5-[bis(2-ethoxyethyl)carbamoyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482295
4-O-[(3R,5S)-5-(2-methoxyethylcarbamoyl)-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122480529
4-O-[(5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 145134579
4-O-[(3R,5S)-1-acetyl-5-[3-(1,2,4-triazol-4-yl)propoxycarbonyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122480526
methyl 4-hydroxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 112632548
ethyl (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 178018527
ethyl 1-[2-(2,6-dimethylphenyl)acetyl]-4-methoxypyrrolidine-2-carboxylate
CID 21469631
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-formyloxypyrrolidine-1,2-dicarboxylate
CID 56595392
ethyl (2S,4S)-1-acetyl-4-sulfanylpyrrolidine-2-carboxylate
CID 24952897
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
methyl 1-[3,3-dimethyl-2-(propoxycarbonylamino)butanoyl]-4-[ethyl(methyl)carbamoyl]oxypyrrolidine-2-carboxylate
CID 123964071

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3R,5S)-5-ethoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(3R,5S)-5-ethoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate (CID 122482376) is 4-O-[(3R,5S)-5-ethoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(3R,5S)-5-ethoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(3R,5S)-5-ethoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate is CCOC(=O)[C@@H]1C[C@@H](OC(=O)/C=C/C(=O)OC)CN1C(=O)C(C)C.
What is the InChIKey of 4-O-[(3R,5S)-5-ethoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is FBBZCTWGQHBJEQ-JIVBQCDMSA-N. The full InChI is InChI=1S/C16H23NO7/c1-5-23-16(21)12-8-11(9-17(12)15(20)10(2)3)24-14(19)7-6-13(18)22-4/h6-7,10-12H,5,8-9H2,1-4H3/b7-6+/t11-,12+/m1/s1.
What are the key properties of 4-O-[(3R,5S)-5-ethoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(3R,5S)-5-ethoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 341.36 g/mol, XLogP of 0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3R,5S)-5-ethoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122482376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).